• Formula : LiSn4Ir
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5562
    b = 6.5562
    c = 11.286
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 152
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.279
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction and electrochemical studies on Li Ir Sn4,
    Journal of Solid State Chemistry 179, 355 (2006)

Band structure with spin-orbit coupling